| Re: Filter out nasty functions [message #1909 is a reply to message #1908] |
Thu, 01 June 2023 09:40   |
juliocoll
Messages: 33
Registered: January 2023
Location: Madrid SPAIN
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dear Norwick,
I am only using either drugs or natural products for the evolutionary libraries (EL). The criteria were only: docking scores (x4 relative weight), molecular weights between 400-500g/mol (x2) and logP<3 (x1). I am evolving different parents and pdb complexes from several biological systems: coronavirus, monkey-vaccinia, rodenticides, new antibiotics, collagen hsp, and other. That´s all.
Thanks for the movie. GOOD IDEA!!!.
I will try to incorporate that method to the macro11 to avoid the need for the actual *.sdf manual elimination!
Just one more question:
Is it possible to save in a variable the number of rows at the bottom of the tables (Visible:... and Total:... ?
I am manually using those row numbers to easily differentiate *,dwar and *sdf files from different experiments. It will be great to automatically save those number in the file name.
I would like also to automatically incorporate into the variable a short label for each experiment.
I need the EL *.sdf files to convert them to *.pdbqt for AutoDockVina for consensus with docking-scores in nM affinities.....
When getting a large number of different files it is confusing for me to keep track of all those files to avoid mistakes even using different directories. I usually have a lot of those!!!
Thank you for your attention!
sincerely
julio
Any ideas?
Julio Coll
Profesor de Investigación. Emérito
Dpt.Biotecnología
CSIC-centro Nacional INIA, Madrid, SPAIN
Dr. Biologia Univ.Comp(UCM). Madrid, Spain
PHD. Biology Mass.Inst,Technol (MIT). Massachusetts, USA
orcid: 0000-0001-8496-3493
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